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PUBCHEM-ZINC06707783

 MMsINC code: MMs03844314
Type: Ionized
Formula: C12H13N2O3-
SMILES:   O=C1Nc2cc(ccc2NC1C(C)C)C(=O)[O-]
InChI:   InChI=1/C12H14N2O3/c1-6(2)10-11(15)14-9-5-7(12(16)17)3-4-8(9)13-10/h3-6,10,13H,1-2H3,(H,14,15)(H,16,17)/p-1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.247 g/mol  logS: -2.49287  SlogP: 0.4387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102018  Sterimol/B1: 3.32755  Sterimol/B2: 3.87502  Sterimol/B3: 3.88947
  Sterimol/B4: 4.3113  Sterimol/L: 13.7574 
 
 Surface and Volume Properties
  Accessible surface: 422.545  Positive charged surface: 242.381  Negative charged surface: 180.164  Volume: 216.125
  Hydrophobic surface: 222.068  Hydrophilic surface: 200.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03844313
PUBCHEM-ZINC06707783